Nama: Razah Deden Ginanjar

NIM: K1C019034
Tugas Mata kuliah Fisika Karbon 26 Nov 2021

CORONENE

INPUT CORONENE
Orbital HOMO&LUMO

1.HOMO

2. LUMO

Band Gaps HOMO-LUMO: -1,602-(-5,608)= 4,006 eV

Jarak single bond C-C (di avo kelihatan double ikatan)

distance = 1.429 Å
Jarak double bond C=C (di Avo kelihatan single)

Distance = 1,423 Å

Jarak C-H

Distance = 1.0932499 Å
Sudut C-C-C

Angle = 120.3°
Referensi

Orbital HOMO &LUMO (G. W. Ejuh1, dkk, 2020)

NIlai HOMO & LUMO (J. C. Sancho-García and A. J. Pérez-Jiménez, 2014)

HOMO: -5,73 eV
LOMO: -1,40 eV
Energy gap : 4,2 eV
Bond lenght: 1.42 Å

Sudut bond (J. K. Fawcett dan J. Trotter, 1965)

110,9°+/- 0,1°

 C. Sancho-García and A. J. Pérez-Jiménez. 2014. THeoritical study of stability

and charge-transport properties of coronene molecule and some its halogenated
derivatives: a path to ambipolar organic-based materials?. Departamento de
Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
 G. W. Ejuh, F. Tchangnwa Nya, N. Djongyang, J. M. B. Ndjaka. 2020.
Theoretical study on the electronic, optoelectronic, linear and non linear optical
properties and UV–Vis Spectrum of Coronene and Coronene substituted
with Chlorine. Switzerland: Springer Nature
 J. K. Fawcett dan J. Trotter. 1965. The crystal and molecular structure of
coronene. Vancouver 8, B.S, Canada : University of British Columbia
GRAPHENE

Graphene 1x1
Graphene 2x2
NANOTUBE (Chiral index 3,2 )

Input
Orbital HOMO

Orbital LUMO

Band Gap HOMO-LUMO

-3.988-(-4.918)= 0.93 eV
Panjang ikatan c=c

Distance= 1.380Å

Panjang ikatan c-c

Distance= 1.415Å
Panjang ikatan C-H

Distance = 1.099Å
Panjang nanotubes

Panjang Diameter= 17.20449 Å

Diameter Nanotubes

Panjang Diameter = 3.4623 Å

Jumlah Karbon dan Hidrogen

Karbon = 76
Hidrogen = 10

Referensi

Panjang diameter nanotubes (3,2) = 3,461Å (http://www.photon.t.u-

tokyo.ac.jp/~maruyama/kataura/chiraldata.html)